2-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 775850
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O4S/c1-23-16-13(11-12-5-4-6-14(12)18-16)15(20)17-7-10-24(21,22)19-8-2-3-9-19/h11H,2-10H2,1H3,(H,17,20)
• InChIKey: SPIUFJDSDZKYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44629595
• LogD (pH = 7.4): 0.44683462
• Log P: 0.44684187
• 摩尔折射率: 90.6664 cm^3
• 极化性: 35.148846 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.47
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5